Structure of PDB 4dec Chain A Binding Site BS01

Receptor Information
>4dec Chain A (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPLDTTWHRPGWTIGELEAAKAGRTISVVLPALNEEATIESVIDSISPL
VDGLVDELIVLDSGSTDDTEIRAIASGARVVSREQALPEVPVRPGKGEAL
WRSLAATSGDIVVFIDSDLINPHPLFVPWLVGPLLTGEGIQLVKSFYRGG
RVTELVARPLLAALRPELGCVLQPLSGEYAASRELLTSLPFAPGYGVEIG
LLIDTFDRLGLDAIAQVNLGVRAHRNRPLDELGAMSRQVIATLLSRCGIP
DSGVGLTQFLPGSDYTRHTWPVSLVDRPPMKVMR
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain4dec Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dec Mechanistic insights into the retaining glucosyl-3-phosphoglycerate synthase from mycobacteria.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P50 A51 L52 E54 S81 G113 K114 D134 S135 D136 Y229 R259 R261
Binding residue
(residue number reindexed from 1)		P32 A33 L34 E36 S63 G95 K96 D116 S117 D118 Y195 R225 R227
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.266: glucosyl-3-phosphoglycerate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006011 UDP-glucose metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4dec, PDBe:4dec, PDBj:4dec
PDBsum4dec
PubMed22637481
UniProtP9WMW9|GPGS_MYCTU Glucosyl-3-phosphoglycerate synthase (Gene Name=gpgS)

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